#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011295.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011295
loop_
_publ_author_name
'Harding, M. M.'
'Kariuki, B. M.'
'Cernik, R.'
'Cressey, G.'
_publ_section_title
;
 The structure of aurichalcite, (Cu,Zn)5(OH)6(CO3)2, determined from
 a microcrystal
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              673
_journal_page_last               676
_journal_paper_doi               10.1107/S0108768194007470
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C2 H4 Cu2 O12 Zn3'
_chemical_name_mineral           Aurichalcite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.04
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.82
_cell_length_b                   6.419
_cell_length_c                   5.29
_cell_volume                     460.594
_cod_duplicate_entry             2101233
_cod_data_source_file            09040.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Cu2 Zn3 O12 C2 H4'
_cod_database_code               9011295
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.23710 0.75000 0.92820 0.50000 0.00900 Cu 0
Zn1 0.23710 0.75000 0.92820 0.50000 0.00900 Zn 0
Cu2 0.24780 0.49720 0.42060 0.50000 0.00900 Cu 0
Zn2 0.24780 0.49720 0.42060 0.50000 0.00900 Zn 0
Zn3 0.12420 0.25000 0.86550 1.00000 0.00900 Zn 0
Cu4 0.39130 0.25000 0.88390 0.50000 0.00900 Cu 0
Zn4 0.39130 0.25000 0.88390 0.50000 0.00900 Zn 0
O-H1 0.31150 0.75000 0.29900 1.00000 0.00600 O 1
O-H2 0.32820 0.98270 0.76070 1.00000 0.00400 O 1
O-H3 0.18040 0.25000 0.54460 1.00000 0.00700 O 1
O-H4 0.16170 0.00090 0.07110 1.00000 0.01200 O 1
C1 0.44490 0.25000 0.36530 1.00000 ? C 0
O11 0.35150 0.25000 0.29810 1.00000 0.01800 O 0
O12 0.48630 0.25000 0.60910 1.00000 0.04000 O 0
O13 0.50090 0.25000 0.19640 1.00000 0.01100 O 0
C2 0.05360 0.75000 0.51410 1.00000 ? C 0
O21 0.15210 0.75000 0.59160 1.00000 0.00800 O 0
O22 0.01830 0.75000 0.27370 1.00000 0.00700 O 0
O23 0.00600 0.75000 0.69900 1.00000 0.02200 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:29+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
